tert-butyl (3aS,6aS)-3a-amino-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate

C36H45N3O5 — CID 138614625

IUPACtert-butyl (3aS,6aS)-3a-amino-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CN(CCOc3ccc(/C(=C(/CCCO)c4ccccc4)c4ccc(O)cc4)cc3)C[C@]2(N)C1
InChIInChI=1S/C36H45N3O5/c1-35(2,3)44-34(42)39-23-29-22-38(24-36(29,37)25-39)19-21-43-31-17-13-28(14-18-31)33(27-11-15-30(41)16-12-27)32(10-7-20-40)26-8-5-4-6-9-26/h4-6,8-9,11-18,29,40-41H,7,10,19-25,37H2,1-3H3/b33-32-/t29-,36-/m0/s1
InChIKeyGWJUFZGHPSLVJI-IBFGCLLKSA-N
MW599.77 g/mol
LogP5.38
Rot. Bonds10

About tert-butyl (3aS,6aS)-3a-amino-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate

tert-butyl (3aS,6aS)-3a-amino-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 138614625) has the molecular formula C36H45N3O5 and a molecular weight of 599.77 g/mol. Its IUPAC name is tert-butyl (3aS,6aS)-3a-amino-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aS)-3a-amino-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID138614625
Molecular FormulaC36H45N3O5
Molecular Weight599.77 g/mol
Exact Mass599.34
IUPAC Nametert-butyl (3aS,6aS)-3a-amino-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CN(CCOc3ccc(/C(=C(/CCCO)c4ccccc4)c4ccc(O)cc4)cc3)C[C@]2(N)C1
InChIInChI=1S/C36H45N3O5/c1-35(2,3)44-34(42)39-23-29-22-38(24-36(29,37)25-39)19-21-43-31-17-13-28(14-18-31)33(27-11-15-30(41)16-12-27)32(10-7-20-40)26-8-5-4-6-9-26/h4-6,8-9,11-18,29,40-41H,7,10,19-25,37H2,1-3H3/b33-32-/t29-,36-/m0/s1
InChIKeyGWJUFZGHPSLVJI-IBFGCLLKSA-N
XLogP5.38
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.77
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze tert-butyl (3aS,6aS)-3a-amino-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aS)-3a-amino-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,6aS)-3a-amino-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate (CID 138614625) is tert-butyl (3aS,6aS)-3a-amino-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aS)-3a-amino-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aS)-3a-amino-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CN(CCOc3ccc(/C(=C(/CCCO)c4ccccc4)c4ccc(O)cc4)cc3)C[C@]2(N)C1.
What is the InChIKey of tert-butyl (3aS,6aS)-3a-amino-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is GWJUFZGHPSLVJI-IBFGCLLKSA-N. The full InChI is InChI=1S/C36H45N3O5/c1-35(2,3)44-34(42)39-23-29-22-38(24-36(29,37)25-39)19-21-43-31-17-13-28(14-18-31)33(27-11-15-30(41)16-12-27)32(10-7-20-40)26-8-5-4-6-9-26/h4-6,8-9,11-18,29,40-41H,7,10,19-25,37H2,1-3H3/b33-32-/t29-,36-/m0/s1.
What are the key properties of tert-butyl (3aS,6aS)-3a-amino-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate?
tert-butyl (3aS,6aS)-3a-amino-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 599.77 g/mol, XLogP of 5.38, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aS)-3a-amino-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 138614625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).